LAMMPS (29 Jun 2012)
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 4 MPI processor grid
  60 atoms

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  2 by 2 by 1 MPI processor grid
  32640 atoms

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 1 1
pair_coeff	    * * CH.airebo C H

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Memory usage per processor = 29.8097 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300    -139299.7            0   -138034.03    8830.3329 
      10    143.00954   -138633.58            0   -138030.23    32329.276 
      20    219.32814   -138956.58            0   -138031.25   -3487.5421 
      30    120.47567   -138535.14            0   -138026.86    11367.446 
      40    158.54609    -138696.2            0   -138027.31    13272.949 
      50    92.336357   -138415.63            0   -138026.07    23805.366 
      60    182.26046   -138797.42            0   -138028.48    33008.508 
      70    153.25324   -138676.08            0   -138029.52    3951.7505 
      80    173.39519   -138762.84            0    -138031.3    20742.112 
      90    193.98121   -138849.35            0   -138030.96   -10033.519 
     100    193.18028   -138846.08            0   -138031.07    31990.015 
Loop time of 29.0637 on 4 procs for 100 steps with 32640 atoms

Pair  time (%) = 25.1182 (86.4249)
Neigh time (%) = 2.97429 (10.2337)
Comm  time (%) = 0.940242 (3.23511)
Outpt time (%) = 0.000824273 (0.00283609)
Other time (%) = 0.0300676 (0.103454)

Nlocal:    8160 ave 8177 max 8143 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    22625.5 ave 22644 max 22608 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  5.55854e+06 ave 5.57118e+06 max 5.54428e+06 min
Histogram: 1 0 0 0 1 0 1 0 0 1

Total # of neighbors = 22234140
Ave neighs/atom = 681.193
Neighbor list builds = 8
Dangerous builds = 0
